4-propylbenzaldehyde

• ChemBase ID: 151979
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: CCCc1ccc(cc1)C=O
• Canonical SMILES: CCCc1ccc(cc1)C=O
• InChI: InChI=1S/C10H12O/c1-2-3-9-4-6-10(8-11)7-5-9/h4-8H,2-3H2,1H3
• InChIKey: MAUCRURSQMOFGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propylbenzaldehyde
• IUPAC Traditional name: benzaldehyde, 4-propyl-
• Synonyms: 4-n-propylbenzaldehyde; 4-Propylbenzaldehyde; 4-丙基苯甲醛

Database IDs

• CAS Number: 28785-06-0
• EC Number: 249-221-6
• MDL Number: MFCD00041870
• PubChem SID: 24880058; 162246125
• PubChem CID: 120047

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.088307
• LogD (pH = 7.4): 3.088307
• Log P: 3.088307
• Molar Refractivity: 46.8852 cm^3
• Polarizability: 17.685116 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 103 °C; 217.4 °F
• Density: 1.0050 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.532(lit.)

Safety Information

• RTECS: CU7800000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3CH2CH2C6H4CHO

DETAILS

Sigma Aldrich - 562882

Packaging
1, 5 g in glass bottle